ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

57290562

Analogs

39677304
39677305
39677306
39677307

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	8.14	-9.22	0	2	0	20	249.379	3	↓ MOL2 SDF SMILES Flexibase

57290563

Analogs

39677304
39677305
39677306
39677307

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	8.33	-6.13	0	2	0	20	249.379	3	↓ MOL2 SDF SMILES Flexibase

55414996

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	10.61	-37.35	1	3	1	25	307.483	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	8.15	-8.47	0	3	0	24	306.475	6	↓ MOL2 SDF SMILES Flexibase

55414997

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	10.22	-37.98	1	3	1	25	307.483	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	7.75	-7.77	0	3	0	24	306.475	6	↓ MOL2 SDF SMILES Flexibase

48945116

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.30	7.53	-5.55	1	2	0	29	249.379	3	↓ MOL2 SDF SMILES Flexibase

48945117

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.30	7.54	-5.61	1	2	0	29	249.379	3	↓ MOL2 SDF SMILES Flexibase

48945118

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.30	7.53	-5.58	1	2	0	29	249.379	3	↓ MOL2 SDF SMILES Flexibase

48945119

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.30	7.54	-5.58	1	2	0	29	249.379	3	↓ MOL2 SDF SMILES Flexibase

49529760

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	7.84	-43.8	1	4	-1	69	292.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	5.84	-6.55	2	4	0	66	293.388	5	↓ MOL2 SDF SMILES Flexibase

49529761

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	7.75	-43.81	1	4	-1	69	292.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	6.03	-6.74	2	4	0	66	293.388	5	↓ MOL2 SDF SMILES Flexibase

49529762

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	7.72	-55.23	1	4	-1	69	292.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	6.53	-9.26	2	4	0	66	293.388	5	↓ MOL2 SDF SMILES Flexibase

49529763

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	8.24	-51.47	1	4	-1	69	292.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	6.42	-8.24	2	4	0	66	293.388	5	↓ MOL2 SDF SMILES Flexibase

37827690

Analogs

45821214
45821215
28901064
28901068
28901071

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	8.95	-44.68	0	4	-1	60	312.798	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	6.92	-7.31	1	4	0	58	313.806	4	↓ MOL2 SDF SMILES Flexibase

37827691

Analogs

45821214
45821215
28901064
28901068
28901071

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	9.71	-52.73	0	4	-1	60	312.798	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	7.7	-10.87	1	4	0	58	313.806	4	↓ MOL2 SDF SMILES Flexibase

37827692

Analogs

45821214
45821215
28901064
28901068
28901071

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	8.93	-57.47	0	4	-1	60	312.798	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	7.64	-9.62	1	4	0	58	313.806	4	↓ MOL2 SDF SMILES Flexibase

37827693

Analogs

45821214
45821215
28901064
28901068
28901071

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	8.97	-44.88	0	4	-1	60	312.798	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	6.84	-7.65	1	4	0	58	313.806	4	↓ MOL2 SDF SMILES Flexibase

37827778

Analogs

37984581
28900991
28900996
28901001
28901006

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	9.85	-46.31	0	4	-1	60	371.276	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	7.82	-7.11	1	4	0	58	372.284	5	↓ MOL2 SDF SMILES Flexibase

37827779

Analogs

37984581
28900991
28900996
28901001
28901006

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	10.13	-48.9	0	4	-1	60	371.276	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	8.61	-9.95	1	4	0	58	372.284	5	↓ MOL2 SDF SMILES Flexibase

37827780

Analogs

37984581
28900991
28900996
28901001
28901006

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	9.93	-55.69	0	4	-1	60	371.276	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	8.38	-8.69	1	4	0	58	372.284	5	↓ MOL2 SDF SMILES Flexibase

37827781

Analogs

37984581
28900991
28900996
28901001
28901006

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	9.96	-45.3	0	4	-1	60	371.276	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	7.79	-7.31	1	4	0	58	372.284	5	↓ MOL2 SDF SMILES Flexibase

37828719

Analogs

45821216
28901145
28901149
28901154
28901159

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	8.69	-44.87	0	4	-1	60	292.38	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	6.85	-7.27	1	4	0	58	293.388	4	↓ MOL2 SDF SMILES Flexibase

37828720

Analogs

45821216
28901145
28901149
28901154
28901159

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	9.42	-56.69	0	4	-1	60	292.38	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	7.47	-13.38	1	4	0	58	293.388	4	↓ MOL2 SDF SMILES Flexibase

37828721

Analogs

45821216
28901145
28901149
28901154
28901159

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	8.81	-58.1	0	4	-1	60	292.38	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	7.4	-9.67	1	4	0	58	293.388	4	↓ MOL2 SDF SMILES Flexibase

37828722

Analogs

45821216
28901145
28901149
28901154
28901159

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	8.75	-47.74	0	4	-1	60	292.38	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	6.68	-9.72	1	4	0	58	293.388	4	↓ MOL2 SDF SMILES Flexibase

37828773

Analogs

35123304
35123306
35123307
35123309

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	9.12	-49.23	0	4	-1	60	292.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	7.11	-8.25	1	4	0	58	293.388	5	↓ MOL2 SDF SMILES Flexibase

37828774

Analogs

35123304
35123306
35123307
35123309

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	9.4	-51.1	0	4	-1	60	292.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	7.88	-11.23	1	4	0	58	293.388	5	↓ MOL2 SDF SMILES Flexibase

37828775

Analogs

35123304
35123306
35123307
35123309

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	9.2	-59.15	0	4	-1	60	292.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	7.66	-10.05	1	4	0	58	293.388	5	↓ MOL2 SDF SMILES Flexibase

37828776

Analogs

35123304
35123306
35123307
35123309

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	9.23	-47.17	0	4	-1	60	292.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	7.06	-8.41	1	4	0	58	293.388	5	↓ MOL2 SDF SMILES Flexibase

37832436

Analogs

48641897
48641899
48641903
48641905
48641907

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	8.93	-46.95	0	4	-1	60	357.249	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	6.9	-8.78	1	4	0	58	358.257	4	↓ MOL2 SDF SMILES Flexibase

37832437

Analogs

48641897
48641899
48641903
48641905
48641907

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	9.69	-55.44	0	4	-1	60	357.249	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	7.69	-12.56	1	4	0	58	358.257	4	↓ MOL2 SDF SMILES Flexibase

37832438

Analogs

48641897
48641899
48641903
48641905
48641907

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	8.91	-61.07	0	4	-1	60	357.249	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	7.62	-11.31	1	4	0	58	358.257	4	↓ MOL2 SDF SMILES Flexibase

37832439

Analogs

48641897
48641899
48641903
48641905
48641907

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	8.96	-46.16	0	4	-1	60	357.249	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	6.83	-8.82	1	4	0	58	358.257	4	↓ MOL2 SDF SMILES Flexibase

37835154

Analogs

35135260
35135261
35135262
35135263

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.43	8.55	-47.01	0	4	-1	60	292.38	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	6.56	-8.05	1	4	0	58	293.388	4	↓ MOL2 SDF SMILES Flexibase

37835155

Analogs

35135260
35135261
35135262
35135263

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.43	8.48	-47.85	0	4	-1	60	292.38	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	6.6	-8.87	1	4	0	58	293.388	4	↓ MOL2 SDF SMILES Flexibase

37835156

Analogs

35135260
35135261
35135262
35135263

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.43	9.33	-55.7	0	4	-1	60	292.38	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	7.37	-11.91	1	4	0	58	293.388	4	↓ MOL2 SDF SMILES Flexibase

37835157

Analogs

35135260
35135261
35135262
35135263

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.43	8.62	-51.57	0	4	-1	60	292.38	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	7.37	-10.89	1	4	0	58	293.388	4	↓ MOL2 SDF SMILES Flexibase

37835319

Analogs

35135260
35135261
35135262
35135263

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	9.34	-48.91	0	4	-1	60	306.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	7.43	-9.22	1	4	0	58	307.415	4	↓ MOL2 SDF SMILES Flexibase

37835320

Analogs

35135260
35135261
35135262
35135263

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	9.39	-47.36	0	4	-1	60	306.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	7.39	-8.26	1	4	0	58	307.415	4	↓ MOL2 SDF SMILES Flexibase

37835321

Analogs

35135260
35135261
35135262
35135263

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	9.46	-51.9	0	4	-1	60	306.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	8.22	-11.06	1	4	0	58	307.415	4	↓ MOL2 SDF SMILES Flexibase

37835322

Analogs

35135260
35135261
35135262
35135263

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	10.16	-56.6	0	4	-1	60	306.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	8.2	-12.21	1	4	0	58	307.415	4	↓ MOL2 SDF SMILES Flexibase

49543370

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	8.85	-43.25	1	4	-1	69	306.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	7.01	-7.52	2	4	0	66	307.415	6	↓ MOL2 SDF SMILES Flexibase

49543373

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	8.85	-43.35	1	4	-1	69	306.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	7.12	-7.73	2	4	0	66	307.415	6	↓ MOL2 SDF SMILES Flexibase

49543375

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	9.38	-51.58	1	4	-1	69	306.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	7.75	-11.37	2	4	0	66	307.415	6	↓ MOL2 SDF SMILES Flexibase

49543377

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	8.82	-56.41	1	4	-1	69	306.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	7.75	-10.76	2	4	0	66	307.415	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 41051
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 41051 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=41051&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "41051"        

    });
</script>

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